N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide

C20H16ClN5O2S — CID 135645448

IUPACN-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1
InChIInChI=1S/C20H16ClN5O2S/c1-12-14(21)8-5-9-15(12)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28)
InChIKeyNPYDCBSFJPVZAO-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.80
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide (PubChem CID 135645448) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
PubChem CID135645448
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1
InChIInChI=1S/C20H16ClN5O2S/c1-12-14(21)8-5-9-15(12)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28)
InChIKeyNPYDCBSFJPVZAO-UHFFFAOYSA-N
XLogP3.80
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645471
methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
CID 135648014
N-(3-chloro-2-methylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23932140
N-methyl-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
CID 135969774
N-(4-ethoxyphenyl)-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetamide
CID 135648034
N-(2-ethylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647904
N-(3-chloro-2-methylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169857
N-(2,3-dimethylphenyl)-2-[(4-oxo-3-phenyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 2155991
N-(3-chloro-2-methylphenyl)-2-[3-(4-ethylphenyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 22424849
N-(2,3-dimethylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4068687
N-(3-chloro-2-methylphenyl)-2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106125
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884885

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide (CID 135645448) is N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide?
The InChIKey is NPYDCBSFJPVZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-12-14(21)8-5-9-15(12)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide has a molecular weight of 425.90 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 135645448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).